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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_13639_bgbmin.cif
# energy = 0.473204
#FD = 21.62 T-atoms/1000 Angstroms^3

_cell_length_a           18.2086
_cell_length_b           18.2086
_cell_length_c           17.3989
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24171 0.35249 0.16666
O O_11_1 0.33333 0.37241 0.16667
O O_11_2 0.18702 0.37403 0.10448
O O_12_1 0.19738 0.25089 0.18437
O O_13_1 0.28060 0.42218 0.23802
Si Si2 0.42592 0.28744 0.12470
O O_22_1 0.33333 0.23555 0.16667
O O_22_2 0.47945 0.23972 0.14784
O O_23_1 0.42263 0.29057 0.03147
Si Si3 0.33640 0.50143 0.03014
O O_33_1 0.41295 0.58705 -0.01148
O O_33_2 0.26243 0.52486 0.05939

_iza_sc_Energy_eV_TO2 = 0.473204

_iza_sc_FrameworkDensity = 21.618120

_iza_sc_avgTD10 = 774.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 71 100 133 167 202 242 292 352 416 477 
1 4 9 18 31 46 64 86 117 162 213 256 288 322 373 444 
1 4 10 19 31 48 71 100 133 167 202 242 292 352 416 477

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.4.6_{2}.12_{2}.12_{2}
4.4.6.6.6.6

#MMJT_TO_anneal_parms 30 18.208619248 17.398874823 0.241708613 0.352491296 0.166658743 0.425918981 0.287440498 0.124697216 0.336395101 0.501428922 0.030142736 0.372408863 0.374031782 0.104481097 0.197375563 0.250891182 0.184374253 0.280595163 0.422184352 0.238020665 0.235548886 0.239724837 0.147842855 0.422626995 0.290566230 0.031467001 0.587046667 -0.011478374 0.524860786 0.059390840 0.473204320
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 9
# 0 20 0
# 0 35 0
# 0 20 1
# 0 20 2
# 1 20 1
# 1 37 1
# 1 7 2
# 2 34 2
# 2 35 2

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166_3_13639 Dupes Run TOTOPOL

CIF file